![CAS 217-90-3 Pyrazino[2,3-f][1,10]phenanthroline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/217-90-3.gif)
CAS RN: 217-90-3
Pyrazino[2,3-f][1,10]phenanthroline
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS217-90-3
- Purity/Analytical Methods: >99.0%
217-90-3 / pyrazino[2,3-f][1,10]phenanthroline
Basic Information
CAS
217-90-3
Multi CAS
No
Molecular Formula
C14H8N4
Molecular Weight
232.240000
Exact Mass
232.074896
SMILES
C1=CC2=C(C3=C(C=CC=N3)C4=NC=CN=C24)N=C1
InChI
InChI=1S/C14H8N4/c1-3-9-11(15-5-1)12-10(4-2-6-16-12)14-13(9)17-7-8-18-14/h1-8H
InChIKey
IBOSPAWVGHGUAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
18
H-bond acceptors
4
Molar refractivity
70.14
TPSA
51.56
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
0.7
Consensus LogP
1.94
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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